MMsINC Database Search


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MMsINC code: MMs00065061

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C16H14N2O2/c1-11-17-15-6-4-3-5-14(15)16(19)18(11)12-7-9-13(20-2)10-8-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.163 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.96706	SlogP: 3.4055	Reactive groups: 0

Topological Properties
Globularity: 0.0685352	Sterimol/B1: 2.40922	Sterimol/B2: 3.29282	Sterimol/B3: 4.14727
Sterimol/B4: 6.84655	Sterimol/L: 16.2638

Surface and Volume Properties
Accessible surface: 489.462	Positive charged surface: 312.533	Negative charged surface: 176.928	Volume: 256
Hydrophobic surface: 430.785	Hydrophilic surface: 58.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.